1-(3-chlorophenyl)-N-(oxolan-2-ylmethyl)-9H-pyrido[3,4-b]indole-3-carboxamide

• ChemBase编号: 204797
• 分子式: C23H20ClN3O2
• 平均质量: 405.8768
• 单一同位素质量: 405.12440458
• SMILES: c12c(c3c([nH]1)cccc3)cc(nc2c1cc(Cl)ccc1)C(=O)NCC1OCCC1
• Canonical SMILES: Clc1cccc(c1)c1nc(cc2c1[nH]c1c2cccc1)C(=O)NCC1CCCO1
• InChI: InChI=1S/C23H20ClN3O2/c24-15-6-3-5-14(11-15)21-22-18(17-8-1-2-9-19(17)26-22)12-20(27-21)23(28)25-13-16-7-4-10-29-16/h1-3,5-6,8-9,11-12,16,26H,4,7,10,13H2,(H,25,28)
• InChIKey: DMYSSGHGJCJXRJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-chlorophenyl)-N-(oxolan-2-ylmethyl)-9H-pyrido[3,4-b]indole-3-carboxamide
• IUPAC传统名: 1-(3-chlorophenyl)-N-(oxolan-2-ylmethyl)-9H-pyrido[3,4-b]indole-3-carboxamide

登记号

• PubChem SID: 164260707
• PubChem CID: 5858944

理论计算性质

• Acid pKa: 12.35336
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 4.3890886
• LogD (pH = 7.4): 4.3890853
• Log P: 4.389089
• 摩尔折射率: 112.7421 cm^3
• 极化性: 47.020805 Å^3
• 极化表面积: 67.01 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds